Line data Source code
1 : !--------------------------------------------------------------------------------------------------!
2 : ! CP2K: A general program to perform molecular dynamics simulations !
3 : ! Copyright 2000-2025 CP2K developers group <https://cp2k.org> !
4 : ! !
5 : ! SPDX-License-Identifier: GPL-2.0-or-later !
6 : !--------------------------------------------------------------------------------------------------!
7 :
8 : ! **************************************************************************************************
9 : !> \brief Module with functions to handle derivative descriptors.
10 : !> derivative description are strings have the following form
11 : !> "rhorhorhoa" which means that it is a forth order
12 : !> derivative, twice with respect to rho, once with respect to rhoa
13 : !> and once with respect to drhoa.
14 : !> Possible derivatives are:
15 : !> - rho: total density
16 : !> - norm_drho: norm of the gradient of the total density
17 : !> - rhoa, rhob: alpha and beta spin density (with LSD)
18 : !> - norm_drhoa, norm_drhob: norm of the gradient of the alpha and beta
19 : !> spin density
20 : !> - tau: the local kinetic part
21 : !> - taua, taub: the kinetic part of the different spins
22 : !> \note
23 : !> add drhox, drhoy, drhoz, drhoax,...?
24 : !> \author thomas & fawzi
25 : ! **************************************************************************************************
26 : MODULE xc_derivative_desc
27 :
28 : USE util, ONLY: sort
29 : #include "../base/base_uses.f90"
30 :
31 : IMPLICIT NONE
32 :
33 : PRIVATE
34 :
35 : INTEGER, PARAMETER, PUBLIC :: &
36 : deriv_rho = 1, &
37 : deriv_rhoa = 2, &
38 : deriv_rhob = 3, &
39 : deriv_norm_drho = 4, &
40 : deriv_norm_drhoa = 5, &
41 : deriv_norm_drhob = 6, &
42 : deriv_tau = 7, &
43 : deriv_tau_a = 8, &
44 : deriv_tau_b = 9, &
45 : deriv_laplace_rho = 10, &
46 : deriv_laplace_rhoa = 11, &
47 : deriv_laplace_rhob = 12
48 :
49 : INTEGER, PARAMETER :: MAX_LABEL_LENGTH = 12
50 :
51 : LOGICAL, PARAMETER :: debug_this_module = .FALSE.
52 :
53 : CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'xc_derivative_desc'
54 :
55 : PUBLIC :: desc_to_id, id_to_desc, create_split_desc, standardize_desc
56 :
57 : CONTAINS
58 :
59 : ! **************************************************************************************************
60 : !> \brief ...
61 : !> \param desc ...
62 : !> \return ...
63 : ! **************************************************************************************************
64 0 : FUNCTION desc_to_id(desc) RESULT(id)
65 : CHARACTER(LEN=*), INTENT(IN) :: desc
66 : INTEGER :: id
67 :
68 0 : SELECT CASE (TRIM(desc))
69 : CASE ("rho")
70 0 : id = deriv_rho
71 : CASE ("rhoa")
72 0 : id = deriv_rhoa
73 : CASE ("rhob")
74 0 : id = deriv_rhob
75 : CASE ("norm_drho")
76 0 : id = deriv_norm_drho
77 : CASE ("norm_drhoa")
78 0 : id = deriv_norm_drhoa
79 : CASE ("norm_drhob")
80 0 : id = deriv_norm_drhob
81 : CASE ("tau")
82 0 : id = deriv_tau
83 : CASE ("tau_a")
84 0 : id = deriv_tau_a
85 : CASE ("tau_b")
86 0 : id = deriv_tau_b
87 : CASE ("laplace_rho")
88 0 : id = deriv_laplace_rho
89 : CASE ("laplace_rhoa")
90 0 : id = deriv_laplace_rhoa
91 : CASE ("laplace_rhob")
92 0 : id = deriv_laplace_rhob
93 : CASE DEFAULT
94 0 : CPABORT("Unknown derivative variable: "//desc)
95 : END SELECT
96 :
97 0 : END FUNCTION desc_to_id
98 :
99 : ! **************************************************************************************************
100 : !> \brief ...
101 : !> \param id ...
102 : !> \return ...
103 : ! **************************************************************************************************
104 0 : FUNCTION id_to_desc(id) RESULT(desc)
105 : INTEGER, INTENT(IN) :: id
106 : CHARACTER(LEN=MAX_LABEL_LENGTH) :: desc
107 :
108 0 : SELECT CASE (id)
109 : CASE (deriv_rho)
110 0 : desc = "rho"
111 : CASE (deriv_rhoa)
112 0 : desc = "rhoa"
113 : CASE (deriv_rhob)
114 0 : desc = "rhob"
115 : CASE (deriv_norm_drho)
116 0 : desc = "norm_drho"
117 : CASE (deriv_norm_drhoa)
118 0 : desc = "norm_drhoa"
119 : CASE (deriv_norm_drhob)
120 0 : desc = "norm_drhob"
121 : CASE (deriv_tau)
122 0 : desc = "tau"
123 : CASE (deriv_tau_a)
124 0 : desc = "tau_a"
125 : CASE (deriv_tau_b)
126 0 : desc = "tau_b"
127 : CASE (deriv_laplace_rho)
128 0 : desc = "laplace_rho"
129 : CASE (deriv_laplace_rhoa)
130 0 : desc = "laplace_rhoa"
131 : CASE (deriv_laplace_rhob)
132 0 : desc = "laplace_rhob"
133 : CASE DEFAULT
134 0 : CPABORT("Unknown derivative id!")
135 : END SELECT
136 :
137 0 : END FUNCTION id_to_desc
138 :
139 : ! **************************************************************************************************
140 : !> \brief ...
141 : !> \param desc ...
142 : !> \param split_desc ...
143 : ! **************************************************************************************************
144 572950 : SUBROUTINE create_split_desc(desc, split_desc)
145 : INTEGER, DIMENSION(:), INTENT(IN) :: desc
146 : INTEGER, DIMENSION(:), POINTER :: split_desc
147 :
148 572950 : INTEGER, ALLOCATABLE, DIMENSION(:) :: indices
149 :
150 1537180 : ALLOCATE (split_desc(SIZE(desc)))
151 572950 : IF (SIZE(desc) > 0) THEN
152 782560 : ALLOCATE (indices(SIZE(desc)))
153 826223 : split_desc = desc
154 391280 : CALL sort(split_desc, SIZE(desc), indices)
155 391280 : DEALLOCATE (indices)
156 : END IF
157 :
158 572950 : END SUBROUTINE create_split_desc
159 :
160 : ! **************************************************************************************************
161 : !> \brief ...
162 : !> \param desc ...
163 : !> \param split_desc ...
164 : ! **************************************************************************************************
165 2319527 : SUBROUTINE standardize_desc(desc, split_desc)
166 : INTEGER, DIMENSION(:), INTENT(IN) :: desc
167 : INTEGER, ALLOCATABLE, DIMENSION(:), INTENT(OUT) :: split_desc
168 :
169 2319527 : INTEGER, ALLOCATABLE, DIMENSION(:) :: indices
170 :
171 6522262 : ALLOCATE (split_desc(SIZE(desc)))
172 2319527 : IF (SIZE(desc) > 0) THEN
173 3766416 : ALLOCATE (indices(SIZE(desc)))
174 4605200 : split_desc(:) = desc
175 1883208 : CALL sort(split_desc, SIZE(desc), indices)
176 1883208 : DEALLOCATE (indices)
177 : END IF
178 :
179 2319527 : END SUBROUTINE standardize_desc
180 :
181 : END MODULE xc_derivative_desc
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